A DFT Study of Si Doped Graphene: Adsorption of Formaldehyde and Acetaldehyde

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dc.authorid0000-0002-7910-0578en_US
dc.contributor.authorAkyavaşoğlu, Özge
dc.contributor.authorFellah, Mehmet Ferdi
dc.date.accessioned2022-12-08T12:21:20Z
dc.date.available2022-12-08T12:21:20Z
dc.date.issued2020en_US
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Mühendisliği Bölümüen_US
dc.description.abstractIn this study, Si doped graphene sensor property for indoor volatile contaminants formaldehyde and acetaldehyde has been examined. The B3LYP hybrid method with 6-31G(d,p) basis set has been used for this purpose. The adsorption energy of formaldehyde and acetaldehyde have been found to be -24.5 and -33.3 kcal/mol, respectively. The characteristic C=O bond frequency has been decreased after adsorption of the molecules and the bond peaks frequencies have been decreased in both aldehydes. There was a charge transfer from adsorbent to formaldehyde oppositely from acetaldehyde to adsorbent.en_US
dc.identifier.doihttps://doi.org/10.33435/tcandtc.691754en_US
dc.identifier.endpage48en_US
dc.identifier.issn2587-1722
dc.identifier.issue1en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage39en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12885/2116
dc.identifier.volume4en_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorAkyavaşoğlu, Özge
dc.institutionauthorFellah, Mehmet Ferdi
dc.language.isoenen_US
dc.publisherDergiParken_US
dc.relation.ispartofTurkish Computational and Theoretical Chemistryen_US
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectAcetaldehydeen_US
dc.subjectAdsorptionen_US
dc.subjectDFTen_US
dc.subjectFormaldehydeen_US
dc.subjectGrapheneen_US
dc.subjectSi dopingen_US
dc.titleA DFT Study of Si Doped Graphene: Adsorption of Formaldehyde and Acetaldehydeen_US
dc.typeArticleen_US

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